Investigation of the stability and charge states of vacancy in clusters Si29 and Si38

Stability and charge states of vacancy in Si$_{29}$ Si$_{38}$ clusters have been calculated by non-conventional tight-binding method molecular dynamics. Based on the theoretical calculations, it was shown that pure dimerized is unstable, while hydrogenated Si$_{29}$H$_{24}$ Si$_{38}$H$_{30}$ stable, but leads to a distortion its central part with transition symmetry from Td $C_{3v}$ change forbidden gap. The charges cluster atoms presence are distributed so all silicon acquire stable negative charge, which occurs due outflow electrons atom neighboring spheres.